ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate

C35H41NO4 — CID 11124389

IUPACethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate
SMILESCCC[C@@H](Oc1ccc(C(=O)c2cc(CCCC(=O)OCC)n3ccccc23)cc1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C35H41NO4/c1-5-10-33(27-16-14-26(15-17-27)23-25(3)4)40-30-20-18-28(19-21-30)35(38)31-24-29(11-9-13-34(37)39-6-2)36-22-8-7-12-32(31)36/h7-8,12,14-22,24-25,33H,5-6,9-11,13,23H2,1-4H3/t33-/m1/s1
InChIKeyKVQBORSFTZBCLM-MGBGTMOVSA-N
MW539.72 g/mol
LogP8.17
Rot. Bonds14

About ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate

ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate (PubChem CID 11124389) has the molecular formula C35H41NO4 and a molecular weight of 539.72 g/mol. Its IUPAC name is ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate
PubChem CID11124389
Molecular FormulaC35H41NO4
Molecular Weight539.72 g/mol
Exact Mass539.30
IUPAC Nameethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate
SMILESCCC[C@@H](Oc1ccc(C(=O)c2cc(CCCC(=O)OCC)n3ccccc23)cc1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C35H41NO4/c1-5-10-33(27-16-14-26(15-17-27)23-25(3)4)40-30-20-18-28(19-21-30)35(38)31-24-29(11-9-13-34(37)39-6-2)36-22-8-7-12-32(31)36/h7-8,12,14-22,24-25,33H,5-6,9-11,13,23H2,1-4H3/t33-/m1/s1
InChIKeyKVQBORSFTZBCLM-MGBGTMOVSA-N
XLogP8.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate with MolForge

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Related Compounds

ethyl 4-[1-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indolizin-3-yl]butanoate
CID 11071852
4-[1-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid
CID 11113955
ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate
CID 142638671
ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate
CID 70278301
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
CID 10897067
methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
CID 54207573
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate
CID 10864907
4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid
CID 174292278
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
CID 10940186
ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate
CID 10904244
ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate
CID 19010763
ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
CID 56998684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate?
The IUPAC name of ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate (CID 11124389) is ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate is CCC[C@@H](Oc1ccc(C(=O)c2cc(CCCC(=O)OCC)n3ccccc23)cc1)c1ccc(CC(C)C)cc1.
What is the InChIKey of ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate?
The InChIKey is KVQBORSFTZBCLM-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H41NO4/c1-5-10-33(27-16-14-26(15-17-27)23-25(3)4)40-30-20-18-28(19-21-30)35(38)31-24-29(11-9-13-34(37)39-6-2)36-22-8-7-12-32(31)36/h7-8,12,14-22,24-25,33H,5-6,9-11,13,23H2,1-4H3/t33-/m1/s1.
What are the key properties of ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate?
ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate has a molecular weight of 539.72 g/mol, XLogP of 8.17, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate is sourced from PubChem (CID 11124389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).